4-[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 736086
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H17N3O3/c1-10-8-14(18-17-10)15(20)19-7-6-13(9-19)11-2-4-12(5-3-11)16(21)22/h2-5,8,13H,6-7,9H2,1H3,(H,17,18)(H,21,22)
• InChIKey: TVJJYJGUZZNIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 4-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.071689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25625044
• LogD (pH = 7.4): -1.9317886
• Log P: 1.1041384
• 摩尔折射率: 82.45 cm^3
• 极化性: 30.331373 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.82
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3